MMsINC Database Search


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MMsINC code: MMs00850298

Type: Neutral
Formula: C₁₇H₂₃NO₄

SMILES:

O1c2c(cc(OCC(=O)N(CC)CC)cc2)C(=O)CC1(C)C

InChI:

InChI=1/C17H23NO4/c1-5-18(6-2)16(20)11-21-12-7-8-15-13(9-12)14(19)10-17(3,4)22-15/h7-9H,5-6,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2005 kcal/mol

Physical Properties
Molecular Weight: 305.374 g/mol	logS: -3.19673	SlogP: 2.6776	Reactive groups: 0

Topological Properties
Globularity: 0.039748	Sterimol/B1: 2.50112	Sterimol/B2: 2.58414	Sterimol/B3: 4.04384
Sterimol/B4: 6.78529	Sterimol/L: 17.5996

Surface and Volume Properties
Accessible surface: 570.163	Positive charged surface: 372.04	Negative charged surface: 198.122	Volume: 305.875
Hydrophobic surface: 414.483	Hydrophilic surface: 155.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.